[5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]butyl]-2-phenylphenyl]carbamic acid

C35H34N6O5 — CID 90240659

About [5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]butyl]-2-phenylphenyl]carbamic acid

[5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]butyl]-2-phenylphenyl]carbamic acid (PubChem CID 90240659) has the molecular formula C35H34N6O5 and a molecular weight of 618.69 g/mol. Its IUPAC name is [5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]butyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]butyl]-2-phenylphenyl]carbamic acid
• PubChem CID: 90240659
• Molecular Formula: C35H34N6O5
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.26
• IUPAC Name: [5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]butyl]-2-phenylphenyl]carbamic acid
• SMILES: O=C(O)Nc1cc(CCCCn2nc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3n2)ccc1-c1ccccc1
• InChI: InChI=1S/C35H34N6O5/c42-31-15-12-26(27-13-16-33(44)38-34(27)31)32(43)21-36-20-23-10-14-28-30(19-23)40-41(39-28)17-5-4-6-22-9-11-25(24-7-2-1-3-8-24)29(18-22)37-35(45)46/h1-3,7-16,18-19,32,36-37,42-43H,4-6,17,20-21H2,(H,38,44)(H,45,46)/t32-/m0/s1
• InChIKey: IHJYYRRIOJLBHP-YTTGMZPUSA-N
• XLogP: 5.58
• TPSA: 165.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]butyl]-2-phenylphenyl]carbamic acid?

The IUPAC name of [5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]butyl]-2-phenylphenyl]carbamic acid (CID 90240659) is [5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]butyl]-2-phenylphenyl]carbamic acid.

What is the SMILES notation for [5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]butyl]-2-phenylphenyl]carbamic acid?

The canonical SMILES for [5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]butyl]-2-phenylphenyl]carbamic acid is O=C(O)Nc1cc(CCCCn2nc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3n2)ccc1-c1ccccc1.

What is the InChIKey of [5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]butyl]-2-phenylphenyl]carbamic acid?

The InChIKey is IHJYYRRIOJLBHP-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H34N6O5/c42-31-15-12-26(27-13-16-33(44)38-34(27)31)32(43)21-36-20-23-10-14-28-30(19-23)40-41(39-28)17-5-4-6-22-9-11-25(24-7-2-1-3-8-24)29(18-22)37-35(45)46/h1-3,7-16,18-19,32,36-37,42-43H,4-6,17,20-21H2,(H,38,44)(H,45,46)/t32-/m0/s1.

What are the key properties of [5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]butyl]-2-phenylphenyl]carbamic acid?

[5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]butyl]-2-phenylphenyl]carbamic acid has a molecular weight of 618.69 g/mol, XLogP of 5.58, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-2-yl]butyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 90240659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).